(1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-14-propanoyl-6-azatetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one

• ChemBase ID: 166200
• Molecular Formular: C21H31NO2
• Molecular Mass: 329.47634
• Monoisotopic Mass: 329.23547924
• SMILES: C1=CC(=O)N[C@H]2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)C(=O)CC)C)C
• Canonical SMILES: CCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2
• InChI: InChI=1S/C21H31NO2/c1-4-17(23)16-7-6-14-13-5-8-18-21(3,12-10-19(24)22-18)15(13)9-11-20(14,16)2/h10,12-16,18H,4-9,11H2,1-3H3,(H,22,24)/t13-,14-,15-,16+,18+,20-,21+/m0/s1
• InChIKey: YSLFTQVHOQDRAP-QCVZGKPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-14-propanoyl-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• IUPAC Traditional name: (1S,2R,7R,10S,11S,14S,15S)-2,15-dimethyl-14-propanoyl-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• Synonyms: (4aR,4bS,6aS,7S,9aS,9bS,11aR)-1,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-7-(1-oxopropyl)-2H-indeno[5,4-f]quinolin-2-one; Des[[N-(1,1-Dimethylethyl)amino]carbonyl] 17-(Propionyl) Finasteride

Database IDs

• PubChem SID: 162260333
• PubChem CID: 71315615

CALCULATED PROPERTIES

• Acid pKa: 14.582994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.632776
• LogD (pH = 7.4): 3.6329777
• Log P: 3.6329803
• Molar Refractivity: 95.8495 cm^3
• Polarizability: 37.530693 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D289025

An impurity of Finasteride (F342000).